4-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methylbenzene-1-sulfonamide

• ChemBase ID: 599202
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: S(=O)(=O)(c1ccc(cc1)CCc1nc(n[nH]1)Cc1ccccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-19-25(23,24)16-10-7-14(8-11-16)9-12-17-20-18(22-21-17)13-15-5-3-2-4-6-15/h2-8,10-11,19H,9,12-13H2,1H3,(H,20,21,22)
• InChIKey: UEIYUDKFKOZPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(5-benzyl-2H-1,2,4-triazol-3-yl)ethyl]-N-methylbenzenesulfonamide
• Synonyms: 4-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.907689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.295359
• LogD (pH = 7.4): 3.294721
• Log P: 3.2960114
• Molar Refractivity: 99.084 cm^3
• Polarizability: 37.844406 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -3.98
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6